Q105291071

[object Object]
Name4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-1,3-diol
WikidataQ105291071
Mol. formulaC30H50O2
CAS registry number-
Mol. weight442.7179

Representations

Temporary LOTUS idLTS0160123
Name4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-1,3-diol
Canonical SMILESCC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)C(O)CC(O)C(C)(C)C5CCC43C)C2C1
2D SMILESCC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)C(O)CC(O)C(C)(C)C5CCC43C)C2C1
IUPAC name4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-1,3-diol
InChIInChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-28(6)19(20(27)18-25)9-10-22-29(28,7)12-11-21-26(3,4)23(31)17-24(32)30(21,22)8/h9,20-24,31-32H,10-18H2,1-8H3
InChIKeyVPWXGMNKWRCBHL-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3CCCCC3CCC2C4CCC5CCCCC5C4C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fagaceae  Castanopsis  Castanopsis indica Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Marsypianthes  Marsypianthes chamaedrys Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsOleanane triterpenoids

Molecular Properties

Total atom number82
Heavy atom number32
Bond count36
Number of carbons30
Minimal number of rings5
Maximal number of rings14

Molecular Descriptors

NP-likeness score 1
Alogp6.08
Alogp236.94
Apol 87.7436
Bpol 54.6603
EccentricConnectivityIndexDescriptor 646
FmfDescriptor 0.6875
Fsp3 0.9333
FragmentComplexityDescriptor 6404.02
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber2426
Xlogp 9.883
ZagrebIndex 200
TopoPSA 40.46